A1A4U
Summary
| Name: | (2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide |
| Formula: | C32 H35 N3 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 573.769 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-(phenylsulfonylamino)propyl]sulfanyl-~{N}-(3-pyridin-3-ylpropyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S(=O)(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C32H35N3O3S2/c36-32(34-21-11-17-28-16-10-20-33-24-28)31(23-27-14-6-2-7-15-27)39-25-29(22-26-12-4-1-5-13-26)35-40(37,38)30-18-8-3-9-19-30/h1-10,12-16,18-20,24,29,31,35H,11,17,21-23,25H2,(H,34,36)/t29-,31+/m0/s1 |
| InChIKey | InChI | 1.06 | UXSLXEDSCLNEKL-IGYGKHONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)N[S](=O)(=O)c4ccccc4 |
| SMILES | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)N[S](=O)(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(=O)c4ccccc4 |
